ChemSpider 2D Image | 1,4:3,6-Dianhydro-2-deoxy-2-(4-(3-(phenylthio)propyl)-1-piperazinyl)-L-iditol 5-nitrate | C19H27N3O5S

1,4:3,6-Dianhydro-2-deoxy-2-(4-(3-(phenylthio)propyl)-1-piperazinyl)-L-iditol 5-nitrate

  • Molecular FormulaC19H27N3O5S
  • Average mass409.500 Da
  • Monoisotopic mass409.167145 Da
  • ChemSpider ID2335764

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4:3,6-Dianhydro-2-deoxy-2-(4-(3-(phenylthio)propyl)-1-piperazinyl)-L-iditol 5-nitrate
1,4:3,6-Dianhydro-2-deoxy-5-O-nitro-2-{4-[3-(phenylsulfanyl)propyl]-1-piperazinyl}-L-iditol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-desoxy-5-O-nitro-2-{4-[3-(phenylsulfanyl)propyl]-1-piperazinyl}-L-iditol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2-désoxy-5-O-nitro-2-{4-[3-(phénylsulfanyl)propyl]-1-pipérazinyl}-L-iditol [French] [ACD/IUPAC Name]
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-(phenylthio)propyl)-1-piperazinyl)-, 5-nitrate
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-[4-[3-(phenylthio)propyl]-1-piperazinyl]-, 5-nitrate [ACD/Index Name]
[(3S,3aR,6S,6aS)-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
1-((3S,3aR,6S,6aS)-6-Nitrooxy-hexahydro-furo[3,2-b]furan-3-yl)-4-(3-phenylsulfanyl-propyl)-piperazine
1,4:3,6-dianhydro-2-deoxy-5-O-nitro-2-{4-[3-(phenylsulfanyl)propyl]piperazin-1-yl}-L-iditol
134186-26-8 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KF 14124 [DBID]
KF-14124 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 556.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.25
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 29.11
ACD/KOC (pH 7.4): 263.98
Polar Surface Area: 105 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 305.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-010  (Modified Grain method)
    Subcooled liquid VP: 5.25E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  210.8
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5027.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -16.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4246
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7893  (months      )
   Biowin4 (Primary Survey Model) :   2.6663  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3154
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5714
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7E-006 Pa (5.25E-008 mm Hg)
  Log Koa (Koawin est  ): 18.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  2.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.3878 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.273 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7850
      Log Koc:  3.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.204 (BCF = 15.98)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+015  hours   (5.863E+013 days)
    Half-Life from Model Lake : 1.535E+016  hours   (6.396E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18e-010       0.942        1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement